CID 468868

201594-14-1

Structural Information

Molecular Formula
C27H34N2O7
SMILES
CCN(CC)CCN[C@H]1[C@H]2COC(=O)[C@@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)O)OC
InChI
InChI=1S/C27H34N2O7/c1-5-29(6-2)8-7-28-25-17-12-20-19(35-14-36-20)11-16(17)23(24-18(25)13-34-27(24)31)15-9-21(32-3)26(30)22(10-15)33-4/h9-12,18,23-25,28,30H,5-8,13-14H2,1-4H3/t18-,23+,24-,25+/m0/s1
InChIKey
FZNHASOXRIWQTP-LVEBQJTPSA-N
Compound name
(5S,5aS,8aR,9R)-5-[2-(diethylamino)ethylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.2366 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.24388 220.8
[M+Na]+ 521.22582 225.2
[M-H]- 497.22932 231.4
[M+NH4]+ 516.27042 229.7
[M+K]+ 537.19976 225.7
[M+H-H2O]+ 481.23386 214.4
[M+HCOO]- 543.23480 234.3
[M+CH3COO]- 557.25045 251.7
[M+Na-2H]- 519.21127 218.7
[M]+ 498.23605 228.6
[M]- 498.23715 228.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.